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| A coarse-grained model for fcc metals based on hierarchical coupling between molecular dynamics and isothermal dissipative particle dynamics |
| Received:May 13, 2016 Revised:June 13, 2016 |
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| DOI：10.7511/jslx201604031 |
| KeyWord:mesoscale model hierarchical coupling molecular dynamics dissipative particle dynamics genetic algorithm |
| Author | Institution |
| 干湧 |
浙江大学 工程力学系, 杭州 |
| 江山 |
密苏里大学 化学系, 美国哥伦比亚 65211;密苏里大学 土木工程与环境系, 美国哥伦比亚 65211 |
| 苏昱臻 |
密苏里大学 土木工程与环境系, 美国哥伦比亚 65211 |
| 托马斯·D·休厄尔 |
密苏里大学 化学系, 美国哥伦比亚 65211 |
| 陈震 |
密苏里大学 土木工程与环境系, 美国哥伦比亚 65211;大连理工大学 工程力学系, 大连 |
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| Abstract: |
| A hierarchical coupling approach to obtaining a mesoscale model of fcc metals is developed by linking all-atom molecular dynamics (MD) to isothermal dissipative particle dynamics (DPD).The mesoscale model is constructed by coarse-graining a certain number of atoms into a DPD particle.Using a top-down method,the interaction potential for DPD particles is assumed to be of Sutton-Chen form and a genetic algorithm is used to parameterize the DPD potential by optimizing the agreement with MD predictions for the respective 298 Kisotherms.Simulations of Cu nanobars subjected to uniaxial tension using MD and DPD yield good agreement in the elastic regime,providing partial validation of the proposed hierarchical coupling approach.The DPD predictions for stress and strain at the yield point for uniaxial extension were not in close agreement with MD.Possible paths to improving the DPD model based on incorporating additional property information during the parameter optimization are suggested. |